1-methyl-5-(4-phenylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 247746
• Molecular Formular: C16H14N2S
• Molecular Mass: 266.36076
• Monoisotopic Mass: 266.08776946
• SMILES: n1(c(cnc1S)c1ccc(cc1)c1ccccc1)C
• Canonical SMILES: Cn1c(S)ncc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H14N2S/c1-18-15(11-17-16(18)19)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,17,19)
• InChIKey: JCMOOMNQDGLVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(4-phenylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-methyl-5-(4-phenylphenyl)imidazole-2-thiol
• Synonyms: 5-(1,1'-biphenyl-4-yl)-1-methyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06655467
• PubChem SID: 164303656
• PubChem CID: 4962048

CALCULATED PROPERTIES

• Acid pKa: 8.351646
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9495902
• LogD (pH = 7.4): 4.024346
• Log P: 4.0703607
• Molar Refractivity: 81.5425 cm^3
• Polarizability: 34.050854 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.805

Product Information

• Purity: 95%